USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (1 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 PHE N :NH3+ 176:sc= 0.789 (180deg=0.0454) USER MOD Set 1.2: A 4 HIS : no HD1:sc= 1.01 K(o=1.8,f=-15!) USER MOD Single : A 3 HIS : no HD1:sc= 1.05 K(o=1.1,f=-8!) USER MOD Single : A 11 HIS : no HD1:sc= -0.144 X(o=-0.14,f=-0.02) USER MOD Single : A 15 SER OG : rot -61:sc= 0.953 USER MOD Single : A 21 THR OG1 : rot 96:sc= 0.829 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.424 2.611 15.372 1.00 0.00 N ATOM 2 CA PHE A 1 -14.867 1.636 14.383 1.00 0.00 C ATOM 3 C PHE A 1 -13.826 2.321 13.494 1.00 0.00 C ATOM 4 O PHE A 1 -12.685 1.877 13.429 1.00 0.00 O ATOM 5 CB PHE A 1 -16.004 1.070 13.517 1.00 0.00 C ATOM 6 CG PHE A 1 -16.936 0.240 14.375 1.00 0.00 C ATOM 7 CD1 PHE A 1 -18.208 0.689 14.643 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.508 -0.961 14.888 1.00 0.00 C ATOM 9 CE1 PHE A 1 -19.052 -0.065 15.425 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.352 -1.715 15.670 1.00 0.00 C ATOM 11 CZ PHE A 1 -18.624 -1.267 15.938 1.00 0.00 C ATOM 0 H1 PHE A 1 -16.177 2.153 15.924 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.668 2.926 16.012 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.815 3.432 14.868 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.385 0.820 14.922 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -16.556 1.884 13.047 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -15.592 0.458 12.714 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -18.544 1.633 14.240 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.509 -1.313 14.677 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -20.051 0.287 15.636 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -17.016 -2.659 16.073 1.00 0.00 H new ATOM 0 HZ PHE A 1 -19.287 -1.859 16.551 1.00 0.00 H new ATOM 23 N ILE A 2 -14.216 3.404 12.813 1.00 0.00 N ATOM 24 CA ILE A 2 -13.283 4.122 11.935 1.00 0.00 C ATOM 25 C ILE A 2 -12.150 4.765 12.742 1.00 0.00 C ATOM 26 O ILE A 2 -10.978 4.677 12.372 1.00 0.00 O ATOM 27 CB ILE A 2 -14.038 5.195 11.136 1.00 0.00 C ATOM 28 CG1 ILE A 2 -15.005 4.511 10.161 1.00 0.00 C ATOM 29 CG2 ILE A 2 -13.036 6.042 10.338 1.00 0.00 C ATOM 30 CD1 ILE A 2 -15.959 5.548 9.560 1.00 0.00 C ATOM 0 H ILE A 2 -15.156 3.799 12.850 1.00 0.00 H new ATOM 0 HA ILE A 2 -12.841 3.404 11.245 1.00 0.00 H new ATOM 0 HB ILE A 2 -14.593 5.835 11.822 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -14.445 4.016 9.367 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -15.573 3.739 10.680 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -13.573 6.803 9.771 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -12.340 6.524 11.024 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -12.483 5.401 9.651 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -16.643 5.056 8.869 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -16.529 6.023 10.358 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -15.384 6.304 9.025 1.00 0.00 H new ATOM 42 N HIS A 3 -12.514 5.397 13.859 1.00 0.00 N ATOM 43 CA HIS A 3 -11.538 6.048 14.738 1.00 0.00 C ATOM 44 C HIS A 3 -10.591 5.024 15.374 1.00 0.00 C ATOM 45 O HIS A 3 -9.406 5.299 15.570 1.00 0.00 O ATOM 46 CB HIS A 3 -12.279 6.825 15.835 1.00 0.00 C ATOM 47 CG HIS A 3 -12.474 8.249 15.396 1.00 0.00 C ATOM 48 ND1 HIS A 3 -11.465 9.194 15.496 1.00 0.00 N ATOM 49 CD2 HIS A 3 -13.544 8.901 14.835 1.00 0.00 C ATOM 50 CE1 HIS A 3 -11.943 10.352 15.007 1.00 0.00 C ATOM 51 NE2 HIS A 3 -13.207 10.230 14.591 1.00 0.00 N ATOM 0 H HIS A 3 -13.480 5.473 14.178 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.938 6.733 14.139 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -13.244 6.360 16.036 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -11.710 6.794 16.764 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -14.501 8.452 14.616 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -11.375 11.269 14.957 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -13.798 10.954 14.183 1.00 0.00 H new ATOM 59 N HIS A 4 -11.135 3.854 15.705 1.00 0.00 N ATOM 60 CA HIS A 4 -10.356 2.782 16.331 1.00 0.00 C ATOM 61 C HIS A 4 -9.300 2.228 15.366 1.00 0.00 C ATOM 62 O HIS A 4 -8.153 1.998 15.750 1.00 0.00 O ATOM 63 CB HIS A 4 -11.309 1.657 16.754 1.00 0.00 C ATOM 64 CG HIS A 4 -12.360 2.210 17.678 1.00 0.00 C ATOM 65 ND1 HIS A 4 -13.495 2.853 17.209 1.00 0.00 N ATOM 66 CD2 HIS A 4 -12.452 2.237 19.047 1.00 0.00 C ATOM 67 CE1 HIS A 4 -14.216 3.234 18.280 1.00 0.00 C ATOM 68 NE2 HIS A 4 -13.626 2.883 19.424 1.00 0.00 N ATOM 0 H HIS A 4 -12.116 3.622 15.550 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.838 3.187 17.201 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -11.779 1.214 15.876 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -10.753 0.863 17.252 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -11.725 1.821 19.728 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -15.157 3.760 18.220 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -13.963 3.052 20.372 1.00 0.00 H new ATOM 76 N ILE A 5 -9.703 2.022 14.113 1.00 0.00 N ATOM 77 CA ILE A 5 -8.798 1.496 13.083 1.00 0.00 C ATOM 78 C ILE A 5 -7.644 2.465 12.798 1.00 0.00 C ATOM 79 O ILE A 5 -6.494 2.047 12.678 1.00 0.00 O ATOM 80 CB ILE A 5 -9.585 1.218 11.793 1.00 0.00 C ATOM 81 CG1 ILE A 5 -10.536 0.036 12.023 1.00 0.00 C ATOM 82 CG2 ILE A 5 -8.616 0.870 10.655 1.00 0.00 C ATOM 83 CD1 ILE A 5 -11.558 -0.035 10.883 1.00 0.00 C ATOM 0 H ILE A 5 -10.650 2.210 13.783 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.366 0.567 13.455 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.155 2.107 11.523 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.970 -0.894 12.075 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.049 0.150 12.978 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.181 0.674 9.743 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.936 1.705 10.488 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.042 -0.017 10.924 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.231 -0.876 11.050 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.133 0.890 10.852 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.037 -0.170 9.935 1.00 0.00 H new ATOM 95 N PHE A 6 -7.954 3.759 12.701 1.00 0.00 N ATOM 96 CA PHE A 6 -6.926 4.776 12.434 1.00 0.00 C ATOM 97 C PHE A 6 -5.880 4.815 13.561 1.00 0.00 C ATOM 98 O PHE A 6 -4.676 4.830 13.307 1.00 0.00 O ATOM 99 CB PHE A 6 -7.593 6.151 12.286 1.00 0.00 C ATOM 100 CG PHE A 6 -6.573 7.177 11.838 1.00 0.00 C ATOM 101 CD1 PHE A 6 -6.083 8.100 12.732 1.00 0.00 C ATOM 102 CD2 PHE A 6 -6.135 7.180 10.535 1.00 0.00 C ATOM 103 CE1 PHE A 6 -5.155 9.028 12.321 1.00 0.00 C ATOM 104 CE2 PHE A 6 -5.207 8.108 10.125 1.00 0.00 C ATOM 105 CZ PHE A 6 -4.717 9.032 11.017 1.00 0.00 C ATOM 0 H PHE A 6 -8.899 4.129 12.802 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.413 4.516 11.508 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.406 6.094 11.562 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.033 6.455 13.236 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.427 8.096 13.756 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.519 6.454 9.834 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.770 9.754 13.022 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.863 8.111 9.101 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.988 9.761 10.694 1.00 0.00 H new ATOM 115 N ARG A 7 -6.358 4.827 14.803 1.00 0.00 N ATOM 116 CA ARG A 7 -5.473 4.859 15.974 1.00 0.00 C ATOM 117 C ARG A 7 -4.660 3.566 16.111 1.00 0.00 C ATOM 118 O ARG A 7 -3.493 3.602 16.502 1.00 0.00 O ATOM 119 CB ARG A 7 -6.300 5.115 17.238 1.00 0.00 C ATOM 120 CG ARG A 7 -6.760 6.576 17.246 1.00 0.00 C ATOM 121 CD ARG A 7 -7.670 6.823 18.449 1.00 0.00 C ATOM 122 NE ARG A 7 -8.014 8.246 18.542 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.927 8.817 17.764 1.00 0.00 C ATOM 124 NH1 ARG A 7 -9.530 8.117 16.843 1.00 0.00 N ATOM 125 NH2 ARG A 7 -9.220 10.080 17.921 1.00 0.00 N ATOM 0 H ARG A 7 -7.353 4.815 15.029 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.760 5.672 15.838 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.162 4.449 17.265 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.705 4.903 18.126 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.896 7.239 17.289 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.292 6.805 16.322 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.578 6.227 18.355 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.171 6.502 19.363 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.532 8.821 19.233 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.301 7.131 16.720 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.231 8.556 16.246 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.748 10.627 18.641 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.921 10.519 17.324 1.00 0.00 H new ATOM 139 N GLY A 8 -5.278 2.431 15.780 1.00 0.00 N ATOM 140 CA GLY A 8 -4.599 1.130 15.860 1.00 0.00 C ATOM 141 C GLY A 8 -3.396 1.064 14.913 1.00 0.00 C ATOM 142 O GLY A 8 -2.379 0.451 15.232 1.00 0.00 O ATOM 0 H GLY A 8 -6.244 2.383 15.455 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.268 0.954 16.883 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.303 0.335 15.612 1.00 0.00 H new ATOM 146 N ILE A 9 -3.519 1.719 13.757 1.00 0.00 N ATOM 147 CA ILE A 9 -2.430 1.754 12.768 1.00 0.00 C ATOM 148 C ILE A 9 -1.208 2.482 13.342 1.00 0.00 C ATOM 149 O ILE A 9 -0.073 2.028 13.191 1.00 0.00 O ATOM 150 CB ILE A 9 -2.909 2.450 11.486 1.00 0.00 C ATOM 151 CG1 ILE A 9 -3.946 1.564 10.784 1.00 0.00 C ATOM 152 CG2 ILE A 9 -1.723 2.683 10.542 1.00 0.00 C ATOM 153 CD1 ILE A 9 -4.707 2.385 9.737 1.00 0.00 C ATOM 0 H ILE A 9 -4.356 2.231 13.480 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.141 0.731 12.529 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.356 3.410 11.746 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.451 0.718 10.307 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.643 1.155 11.515 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.071 3.177 9.635 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.983 3.312 11.036 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.271 1.726 10.283 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.442 1.751 9.241 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.215 3.216 10.226 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.005 2.773 8.998 1.00 0.00 H new ATOM 165 N VAL A 10 -1.456 3.616 14.001 1.00 0.00 N ATOM 166 CA VAL A 10 -0.379 4.412 14.600 1.00 0.00 C ATOM 167 C VAL A 10 0.367 3.611 15.675 1.00 0.00 C ATOM 168 O VAL A 10 1.596 3.604 15.712 1.00 0.00 O ATOM 169 CB VAL A 10 -0.958 5.693 15.219 1.00 0.00 C ATOM 170 CG1 VAL A 10 0.157 6.485 15.908 1.00 0.00 C ATOM 171 CG2 VAL A 10 -1.582 6.558 14.120 1.00 0.00 C ATOM 0 H VAL A 10 -2.390 4.004 14.134 1.00 0.00 H new ATOM 0 HA VAL A 10 0.328 4.673 13.813 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.719 5.422 15.951 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.258 7.393 16.346 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.604 5.876 16.693 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.920 6.751 15.176 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.992 7.466 14.561 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.819 6.823 13.388 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.380 6.001 13.628 1.00 0.00 H new ATOM 181 N HIS A 11 -0.386 2.926 16.539 1.00 0.00 N ATOM 182 CA HIS A 11 0.217 2.113 17.604 1.00 0.00 C ATOM 183 C HIS A 11 1.000 0.933 17.015 1.00 0.00 C ATOM 184 O HIS A 11 2.086 0.599 17.487 1.00 0.00 O ATOM 185 CB HIS A 11 -0.874 1.594 18.545 1.00 0.00 C ATOM 186 CG HIS A 11 -1.366 2.718 19.414 1.00 0.00 C ATOM 187 ND1 HIS A 11 -0.605 3.241 20.447 1.00 0.00 N ATOM 188 CD2 HIS A 11 -2.547 3.419 19.428 1.00 0.00 C ATOM 189 CE1 HIS A 11 -1.328 4.212 21.034 1.00 0.00 C ATOM 190 NE2 HIS A 11 -2.520 4.362 20.452 1.00 0.00 N ATOM 0 H HIS A 11 -1.406 2.916 16.525 1.00 0.00 H new ATOM 0 HA HIS A 11 0.910 2.741 18.164 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.700 1.179 17.967 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.481 0.787 19.164 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.371 3.263 18.748 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.986 4.799 21.874 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.253 5.025 20.703 1.00 0.00 H new ATOM 198 N ALA A 12 0.436 0.309 15.981 1.00 0.00 N ATOM 199 CA ALA A 12 1.086 -0.830 15.327 1.00 0.00 C ATOM 200 C ALA A 12 2.441 -0.419 14.737 1.00 0.00 C ATOM 201 O ALA A 12 3.431 -1.139 14.880 1.00 0.00 O ATOM 202 CB ALA A 12 0.175 -1.375 14.224 1.00 0.00 C ATOM 0 H ALA A 12 -0.464 0.570 15.579 1.00 0.00 H new ATOM 0 HA ALA A 12 1.261 -1.608 16.070 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.659 -2.222 13.738 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.770 -1.698 14.660 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.013 -0.593 13.488 1.00 0.00 H new ATOM 208 N GLY A 13 2.482 0.759 14.103 1.00 0.00 N ATOM 209 CA GLY A 13 3.726 1.277 13.515 1.00 0.00 C ATOM 210 C GLY A 13 4.796 1.488 14.587 1.00 0.00 C ATOM 211 O GLY A 13 5.975 1.213 14.366 1.00 0.00 O ATOM 0 H GLY A 13 1.674 1.370 13.984 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.094 0.580 12.762 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.526 2.220 13.006 1.00 0.00 H new ATOM 215 N ARG A 14 4.362 1.963 15.754 1.00 0.00 N ATOM 216 CA ARG A 14 5.277 2.193 16.878 1.00 0.00 C ATOM 217 C ARG A 14 5.916 0.873 17.320 1.00 0.00 C ATOM 218 O ARG A 14 7.112 0.814 17.601 1.00 0.00 O ATOM 219 CB ARG A 14 4.518 2.820 18.055 1.00 0.00 C ATOM 220 CG ARG A 14 4.148 4.268 17.724 1.00 0.00 C ATOM 221 CD ARG A 14 3.298 4.846 18.855 1.00 0.00 C ATOM 222 NE ARG A 14 2.977 6.245 18.575 1.00 0.00 N ATOM 223 CZ ARG A 14 2.107 6.928 19.312 1.00 0.00 C ATOM 224 NH1 ARG A 14 1.500 6.348 20.310 1.00 0.00 N ATOM 225 NH2 ARG A 14 1.860 8.180 19.035 1.00 0.00 N ATOM 0 H ARG A 14 3.388 2.196 15.948 1.00 0.00 H new ATOM 0 HA ARG A 14 6.062 2.876 16.554 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.617 2.244 18.266 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.134 2.789 18.954 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.051 4.864 17.591 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.598 4.309 16.784 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.380 4.268 18.963 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.835 4.770 19.800 1.00 0.00 H new ATOM 0 HE ARG A 14 3.434 6.710 17.791 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.693 5.370 20.525 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.832 6.873 20.875 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.335 8.633 18.254 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.193 8.705 19.600 1.00 0.00 H new ATOM 239 N SER A 15 5.103 -0.186 17.375 1.00 0.00 N ATOM 240 CA SER A 15 5.592 -1.510 17.777 1.00 0.00 C ATOM 241 C SER A 15 6.641 -2.041 16.793 1.00 0.00 C ATOM 242 O SER A 15 7.647 -2.621 17.198 1.00 0.00 O ATOM 243 CB SER A 15 4.422 -2.497 17.865 1.00 0.00 C ATOM 244 OG SER A 15 3.926 -2.785 16.559 1.00 0.00 O ATOM 0 H SER A 15 4.109 -0.154 17.148 1.00 0.00 H new ATOM 0 HA SER A 15 6.062 -1.410 18.755 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.748 -3.417 18.350 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.627 -2.077 18.480 1.00 0.00 H new ATOM 0 HG SER A 15 3.595 -1.961 16.146 1.00 0.00 H new ATOM 250 N ILE A 16 6.398 -1.823 15.500 1.00 0.00 N ATOM 251 CA ILE A 16 7.329 -2.270 14.456 1.00 0.00 C ATOM 252 C ILE A 16 8.667 -1.531 14.579 1.00 0.00 C ATOM 253 O ILE A 16 9.736 -2.139 14.495 1.00 0.00 O ATOM 254 CB ILE A 16 6.713 -2.023 13.070 1.00 0.00 C ATOM 255 CG1 ILE A 16 5.507 -2.951 12.878 1.00 0.00 C ATOM 256 CG2 ILE A 16 7.754 -2.319 11.981 1.00 0.00 C ATOM 257 CD1 ILE A 16 4.690 -2.493 11.665 1.00 0.00 C ATOM 0 H ILE A 16 5.570 -1.342 15.149 1.00 0.00 H new ATOM 0 HA ILE A 16 7.512 -3.337 14.581 1.00 0.00 H new ATOM 0 HB ILE A 16 6.395 -0.983 12.997 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.845 -3.977 12.734 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.884 -2.943 13.772 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.314 -2.143 10.999 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.616 -1.666 12.115 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.072 -3.359 12.055 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.834 -3.155 11.532 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.339 -1.474 11.827 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.315 -2.524 10.773 1.00 0.00 H new ATOM 269 N GLY A 17 8.592 -0.216 14.791 1.00 0.00 N ATOM 270 CA GLY A 17 9.792 0.615 14.940 1.00 0.00 C ATOM 271 C GLY A 17 10.575 0.256 16.203 1.00 0.00 C ATOM 272 O GLY A 17 11.806 0.305 16.217 1.00 0.00 O ATOM 0 H GLY A 17 7.714 0.298 14.864 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.432 0.489 14.067 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.505 1.666 14.976 1.00 0.00 H new ATOM 276 N ARG A 18 9.855 -0.101 17.266 1.00 0.00 N ATOM 277 CA ARG A 18 10.489 -0.466 18.536 1.00 0.00 C ATOM 278 C ARG A 18 11.332 -1.738 18.387 1.00 0.00 C ATOM 279 O ARG A 18 12.471 -1.793 18.853 1.00 0.00 O ATOM 280 CB ARG A 18 9.406 -0.674 19.603 1.00 0.00 C ATOM 281 CG ARG A 18 10.055 -0.962 20.963 1.00 0.00 C ATOM 282 CD ARG A 18 8.965 -1.099 22.027 1.00 0.00 C ATOM 283 NE ARG A 18 9.577 -1.218 23.351 1.00 0.00 N ATOM 284 CZ ARG A 18 8.848 -1.361 24.454 1.00 0.00 C ATOM 285 NH1 ARG A 18 7.546 -1.405 24.373 1.00 0.00 N ATOM 286 NH2 ARG A 18 9.435 -1.455 25.615 1.00 0.00 N ATOM 0 H ARG A 18 8.836 -0.146 17.275 1.00 0.00 H new ATOM 0 HA ARG A 18 11.154 0.343 18.839 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.777 0.214 19.672 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.758 -1.503 19.318 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.644 -1.877 20.911 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.740 -0.157 21.229 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.305 -0.232 21.998 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.350 -1.975 21.820 1.00 0.00 H new ATOM 0 HE ARG A 18 10.594 -1.190 23.430 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.089 -1.330 23.464 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.986 -1.515 25.218 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.453 -1.419 25.676 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.877 -1.565 26.461 1.00 0.00 H new ATOM 300 N PHE A 19 10.780 -2.749 17.712 1.00 0.00 N ATOM 301 CA PHE A 19 11.508 -4.003 17.487 1.00 0.00 C ATOM 302 C PHE A 19 12.688 -3.787 16.534 1.00 0.00 C ATOM 303 O PHE A 19 13.776 -4.319 16.755 1.00 0.00 O ATOM 304 CB PHE A 19 10.567 -5.073 16.918 1.00 0.00 C ATOM 305 CG PHE A 19 9.697 -5.631 18.024 1.00 0.00 C ATOM 306 CD1 PHE A 19 10.260 -6.415 19.003 1.00 0.00 C ATOM 307 CD2 PHE A 19 8.348 -5.363 18.049 1.00 0.00 C ATOM 308 CE1 PHE A 19 9.475 -6.930 20.007 1.00 0.00 C ATOM 309 CE2 PHE A 19 7.564 -5.879 19.054 1.00 0.00 C ATOM 310 CZ PHE A 19 8.126 -6.662 20.032 1.00 0.00 C ATOM 0 H PHE A 19 9.841 -2.727 17.315 1.00 0.00 H new ATOM 0 HA PHE A 19 11.896 -4.344 18.447 1.00 0.00 H new ATOM 0 HB2 PHE A 19 9.943 -4.643 16.134 1.00 0.00 H new ATOM 0 HB3 PHE A 19 11.147 -5.874 16.460 1.00 0.00 H new ATOM 0 HD1 PHE A 19 11.319 -6.626 18.983 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.905 -4.748 17.280 1.00 0.00 H new ATOM 0 HE1 PHE A 19 9.917 -7.545 20.776 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.505 -5.668 19.074 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.509 -7.067 20.820 1.00 0.00 H new ATOM 320 N LEU A 20 12.461 -3.003 15.477 1.00 0.00 N ATOM 321 CA LEU A 20 13.507 -2.712 14.488 1.00 0.00 C ATOM 322 C LEU A 20 14.667 -1.939 15.130 1.00 0.00 C ATOM 323 O LEU A 20 15.834 -2.197 14.835 1.00 0.00 O ATOM 324 CB LEU A 20 12.907 -1.901 13.329 1.00 0.00 C ATOM 325 CG LEU A 20 13.966 -1.652 12.247 1.00 0.00 C ATOM 326 CD1 LEU A 20 14.347 -2.975 11.581 1.00 0.00 C ATOM 327 CD2 LEU A 20 13.398 -0.700 11.192 1.00 0.00 C ATOM 0 H LEU A 20 11.564 -2.558 15.282 1.00 0.00 H new ATOM 0 HA LEU A 20 13.899 -3.655 14.106 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.060 -2.437 12.901 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.527 -0.950 13.701 1.00 0.00 H new ATOM 0 HG LEU A 20 14.851 -1.210 12.704 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.099 -2.793 10.814 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.751 -3.656 12.330 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.463 -3.420 11.124 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.148 -0.521 10.422 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.512 -1.145 10.739 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.129 0.246 11.663 1.00 0.00 H new ATOM 339 N THR A 21 14.331 -0.994 16.008 1.00 0.00 N ATOM 340 CA THR A 21 15.342 -0.183 16.697 1.00 0.00 C ATOM 341 C THR A 21 16.230 -1.049 17.596 1.00 0.00 C ATOM 342 O THR A 21 17.454 -0.935 17.568 1.00 0.00 O ATOM 343 CB THR A 21 14.655 0.903 17.537 1.00 0.00 C ATOM 344 OG1 THR A 21 13.701 1.587 16.735 1.00 0.00 O ATOM 345 CG2 THR A 21 15.692 1.905 18.043 1.00 0.00 C ATOM 0 H THR A 21 13.369 -0.769 16.261 1.00 0.00 H new ATOM 0 HA THR A 21 15.975 0.283 15.942 1.00 0.00 H new ATOM 0 HB THR A 21 14.159 0.435 18.387 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.814 1.197 16.878 1.00 0.00 H new ATOM 0 HG21 THR A 21 15.197 2.672 18.638 1.00 0.00 H new ATOM 0 HG22 THR A 21 16.428 1.387 18.658 1.00 0.00 H new ATOM 0 HG23 THR A 21 16.192 2.371 17.194 1.00 0.00 H new ATOM 353 N GLY A 22 15.604 -1.912 18.393 1.00 0.00 N ATOM 354 CA GLY A 22 16.352 -2.792 19.294 1.00 0.00 C ATOM 355 C GLY A 22 15.413 -3.594 20.190 1.00 0.00 C ATOM 356 O GLY A 22 15.453 -3.466 21.411 1.00 0.00 O ATOM 0 H GLY A 22 14.591 -2.022 18.435 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.971 -3.473 18.710 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.026 -2.197 19.910 1.00 0.00 H new HETATM 360 N NH2 A 23 14.565 -4.425 19.655 1.00 0.00 N TER 362 NH2 A 23